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Peptide-Cation Systems: Conformational Search, Benchmark Evaluation, and Force Field Parameter Adjustment Using Regularized Linear Regression

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Peptide-Cation Systems: Conformational Search, Benchmark Evaluation, and Force Field Parameter Adjustment Using Regularized Linear Regression

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Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry

Machine learning models of the energy curvature vs particle number for optimal tuning of long-range corrected functionals

Machine learning for metallurgy II. A neural-network potential for magnesium

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Accuracy of Molecular Simulation-Based Predictions of k(off) Values: A Metadynamics Study

Machine-Learning of Atomic-Scale Properties Based on Physical Principles

Hybrid regularisation and the (in)admissibility of ridge regression in infinite dimensional Hilbert spaces

Electron density learning of non-covalent systems

Hybrid-Spline Dictionaries for Continuous-Domain Inverse Problems

Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry

Accuracy of Molecular Simulation-Based Predictions of k(off) Values: A Metadynamics Study

Machine-Learning of Atomic-Scale Properties Based on Physical Principles

Machine learning for metallurgy II. A neural-network potential for magnesium

Electron density learning of non-covalent systems

Hybrid-Spline Dictionaries for Continuous-Domain Inverse Problems

Machine learning models of the energy curvature vs particle number for optimal tuning of long-range corrected functionals

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Hybrid regularisation and the (in)admissibility of ridge regression in infinite dimensional Hilbert spaces

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems